Hamaker 2: A Toolkit for the Calculation of Particle Interactions and Suspension Stability and its Application to Mullite Synthesis by Colloidal Methods

For modern processing of ceramics at the nanoscale, the influence of interparticle interactions in the suspended state becomes increasingly important. The Hamaker 2 program has been developed for the rapid prediction of these interactions, allowing us to gain important understanding of the often delicate balance of forces in ceramic powder suspensions. This article discusses the theoretical foundation of the implemented models and shows the benefit of this predictive approach applied to mullite production by colloidal methods.     

一种嵌入式软件逻辑覆盖测试方法研究

针对嵌入式软件测试覆盖率低的问题,本文提出了基于软件故障注入的逻辑覆盖测试方法,首先就嵌入式系统常用传感器建立故障模式库,设计了嵌入式软件故障注入系统;其次选取中间层作为故障注入点,研究基于VxWorks653嵌入式操作系统的故障注入实现方式,并通过分析故障信号在软件系统中的传播,提出优化测试用例的方法;最后通过实验验证了该方法可有效提高容错设计功能、冗余设计功能、故障检测功能测试的逻辑覆盖率;有助于提高嵌入式软件的可靠性。     

Integrating open‐source software applications to build molecular dynamics systems

Three open‐source applications, NanoEngineer‐1, packmol, and mis2lmp are integrated using an open‐source file format to quickly create molecular dynamics (MD) cells for simulation. The three software applications collectively make up the open‐source software (OSS) suite known as MD Studio (MDS). The software is validated through software engineering practices and is verified through simulation of the diglycidyl ether of bisphenol‐a and isophorone diamine (DGEBA/IPD) system. Multiple simulations are run using the MDS software to create MD cells, and the data generated are used to calculate density, bulk modulus, and glass transition temperature of the DGEBA/IPD system. Simulation results compare well with published experimental and numerical results. The MDS software prototype confirms that OSS applications can be analyzed against real‐world research requirements and integrated to create a new capability. © 2014 Wiley Periodicals, Inc.     

Software tools for green and sustainable chemistry

In this review, we consider green chemistry metrics, related software tools, and the opportunities and challenges for their use in research laboratories. We provide an overview of state-of-the-art software designed both to aid researchers in planning and conducting chemical experiments and to assess sustainability of individual reactions and synthetic routes. The increasing digitalisation of research means that there is great opportunity for more extensive use of computational tools by synthetic chemists and for closer integration of green chemistry principles into the routine work of chemical laboratories. We discuss the scope for using software tools in the laboratory and assisting synthetic chemists in the adoption of green and sustainable chemistry approaches that are suitable for their specific purposes.     

互联网B/S架构交互式软件在核心概念教学中的应用*——以国际IB课程中“电解质”内容为例

基于核心概念教学的思路,国际IB课程互联网B/S架构交互式软件能够使学生围绕“电解质”核心概念,通过自行操作软件获得多个从微观到宏观、定性与定量相结合、可视化的实验证据,有利于学生深度理解概念与概念之间的逻辑和发展关系,促进学科知识系统框架的形成。     

半实物仿真中试验总控软件的设计与实现

试验总控软件是应用于半实物仿真中对参试系统进行管理和控制的一种软件,它可以对半实物仿真中的参试系统进行配置,实现对整个试验仿真的管理和监控。解析各参试系统的数据交互协议是试验总控软件对参试系统进行监控和管理的关键功能。通常试验总控软件解析功能代码完全按照各参试系统数据交互协议开发,这样一旦数据交互协议发生更改,解析功能代码需要根据新协议重新开发导致软件重复开发,影响软件开发效率和通用性。为了解决这个问题,文中提出一种试验总控软件设计框架并采用动态解析数据帧技术将解析代码与数据交互协议隔离,不仅提高软件通用性,同时缩短半实物仿真开发周期,减少人力财力开支。     

一种改进的AUVs变结构滑模控制策略研究

针对现有的变结构滑模控制切换面单一性会导致系统状态在原点处收敛缓慢的缺陷,对自主式水下机器人(AUVs)变结构滑模控制设计了折线型的切换面,并且进一步改进实现了速度控制和定点定速控制。改进的切换面由斜率不同的自线段构成,并在拐点处通过S型函数光滑过渡。将切换面的斜率减小到0时,则可以实现速度控制,同时为了消除速度控制的稳态误差,引进了采用能智积分方法的积分项。最后在某AUV上进行仿真实验,结果证实了应用折线型切换面可以减少控制系统的上升时间,提高反应速度;速度控制的稳态误差接近0,并很好地实现定点定速的控制效果。该方法可以有效用于AUVs的控制。     

Overview of software options for processing,analysis and interpretation of mass spectrometric proteomic data

Recently, the interests in proteomics have been intensively increased, and the proteomic methods have been widely applied to many problems in cell biology. If the age of 1990s is considered to be a decade of genomics, we can claim that the following years of the new century is a decade of proteomics. The rapid evolution of proteomics has continued through these years, with a series of innovations in separation techniques and the core technologies of two‐dimensional gel electrophoresis and MS. Both technologies are fueled by automation and high throughput computation for profiling of proteins from biological systems. As Patterson ever mentioned, ‘data analysis is the Achilles heel of proteomics and our ability to generate data now outstrips our ability to analyze it’. The development of automatic and high throughput technologies for rapid identification of proteins is essential for large‐scale proteome projects and automatic protein identification and characterization is essential for high throughput proteomics. This review provides a snap shot of the tools and applications that are available for mass spectrometric high throughput biocomputation. The review starts with a brief introduction of proteomics and MS. Computational tools that can be employed at various stages of analysis are presented, including that for data processing, identification, quantification, and the understanding of the biological functions of individual proteins and their dynamic interactions. The challenges of computation software development and its future trends in MS‐based proteomics have also been speculated. Copyright © 2014 John Wiley & Sons, Ltd.     

TiO_2光催化剂的形貌与晶面调控

二氧化钛(TiO2)具有化学稳定性高、无毒、价格低廉、来源广泛及光电性能优异等优点,被广泛应用于太阳能电池和光催化等领域,尤其是在污染物的光催化降解方面,可很好地解决当前的环境污染问题。但一方面受带隙宽度限制,使其对太阳光的利用率不足5%,不能充分利用太阳光中的可见光;另一方面由于光生电子-空穴容易结合,催化效率低,从而使TiO2的实际应用受到限制。因此必须采取合适的措施,一方面要增强TiO2对可见光的吸收,提高对太阳光的利用率;另一方面要抑制光生电子-空穴的复合,提高光催化效率。目前越来越多的科学家通过控制TiO2的形貌、晶型、特殊晶面暴露等手段来提高TiO2光生电子-空穴的传输速率和光电转换效率。本文主要综述了近年来在TiO2光催化剂的特殊形貌和特殊晶面暴露等方面的研究进展,对未来的研究和发展方向作了展望。